3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide

C20H32N4O3 — CID 111075449

IUPAC3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CCN/C(N)=N/CCC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C20H32N4O3/c1-26-17-9-8-15(14-18(17)27-2)10-12-22-20(21)23-13-11-19(25)24-16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,24,25)(H3,21,22,23)
InChIKeyBVKSALGTJQZGGW-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.99
Rot. Bonds9

About 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide

3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide (PubChem CID 111075449) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
PubChem CID111075449
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CCN/C(N)=N/CCC(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C20H32N4O3/c1-26-17-9-8-15(14-18(17)27-2)10-12-22-20(21)23-13-11-19(25)24-16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,24,25)(H3,21,22,23)
InChIKeyBVKSALGTJQZGGW-UHFFFAOYSA-N
XLogP1.99
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090838
4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066112
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111034652
3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]-N-cyclohexylpropanamide
CID 111075467
N-cyclohexyl-3-[[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111242022
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
N-cyclohexyl-2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111214935
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355
N-cyclododecyl-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221706

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide (CID 111075449) is 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide is COc1ccc(CCN/C(N)=N/CCC(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide?
The InChIKey is BVKSALGTJQZGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-26-17-9-8-15(14-18(17)27-2)10-12-22-20(21)23-13-11-19(25)24-16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13H2,1-2H3,(H,24,25)(H3,21,22,23).
What are the key properties of 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide?
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide has a molecular weight of 376.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 111075449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).